LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units		lj
atom_style	atomic
processors      * 1 1

variable	factor index 1.0

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 10 0 10 0 10
create_box	3 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  4 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.000427961 secs
mass		* 1.0

region		long block 3 6 0 10 0 10
set             region long type 2
  1400 settings made for type

velocity	all create 1.0 87287

pair_style	lj/cut 2.5
pair_coeff	* * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

neighbor	0.3 bin
neigh_modify	every 2 delay 4 check yes

group		fast type 1
2600 atoms in group fast
group		slow type 2
1400 atoms in group slow
balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
Neighbor list info ...
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  rebalancing time: 0.000848055 seconds
  iteration count = 2
  time weight factor: 1
  initial/final max load/proc = 1200 1200
  initial/final imbalance factor = 1.2 1.2
  x cuts: 0 0.25 0.5 0.6875 1
  y cuts: 0 1
  z cuts: 0 1

fix		1 all nve

#dump		id all atom 50 dump.melt

#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

thermo		50
run		250
Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.713 | 4.188 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            1   -6.9453205            0   -5.4456955   -5.6812358 
      50   0.48653399   -6.1788509            0   -5.4492324   -1.6017778 
     100   0.53411175    -6.249885            0   -5.4489177   -1.9317606 
     150   0.53646658   -6.2527206            0   -5.4482219   -1.9689568 
     200   0.54551611   -6.2656326            0   -5.4475631   -2.0042104 
     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995 
Loop time of 1.50594 on 4 procs for 250 steps with 4000 atoms

Performance: 71716.080 tau/day, 166.009 timesteps/s
96.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.34764    | 0.66777    | 1.2288     |  43.4 | 44.34
Neigh   | 0.1594     | 0.20524    | 0.2451     |   7.5 | 13.63
Comm    | 0.039175   | 0.62421    | 0.93047    |  45.4 | 41.45
Output  | 0.00015855 | 0.00024235 | 0.00047231 |   0.0 |  0.02
Modify  | 0.0028908  | 0.0039527  | 0.0049407  |   1.2 |  0.26
Other   |            | 0.004522   |            |       |  0.30

Nlocal:    1000 ave 1263 max 712 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost:    8711.5 ave 9045 max 8325 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs:    149325 ave 275165 max 77227 min
Histogram: 2 0 0 0 1 0 0 0 0 1

Total # of neighbors = 597299
Ave neighs/atom = 149.325
Neighbor list builds = 23
Dangerous builds = 0
balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
  rebalancing time: 0.000421047 seconds
  iteration count = 4
  time weight factor: 1
  initial/final max load/proc = 1.45871 0.956175
  initial/final imbalance factor = 1.6709 1.09526
  x cuts: 0 0.296875 0.453125 0.628906 1
  y cuts: 0 1
  z cuts: 0 1
run		250
Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.907 | 4.192 Mbytes
Step Temp E_pair E_mol TotEng Press 
     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995 
     300    0.5477618   -6.2678071            0   -5.4463698    -1.997842 
     350   0.55600296   -6.2801497            0   -5.4463538   -2.0394056 
     400   0.53241503   -6.2453665            0   -5.4469436    -1.878594 
     450    0.5439158      -6.2623            0   -5.4466302   -1.9744161 
     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015 
Loop time of 1.24397 on 4 procs for 250 steps with 4000 atoms

Performance: 86819.073 tau/day, 200.970 timesteps/s
95.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.4612     | 0.67729    | 0.88321    |  20.9 | 54.45
Neigh   | 0.14175    | 0.20919    | 0.28903    |  13.7 | 16.82
Comm    | 0.19855    | 0.34785    | 0.48428    |  18.8 | 27.96
Output  | 0.00016665 | 0.00030792 | 0.00066757 |   0.0 |  0.02
Modify  | 0.0027177  | 0.0053391  | 0.010109   |   4.1 |  0.43
Other   |            | 0.003992   |            |       |  0.32

Nlocal:    1000 ave 1462 max 652 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost:    8657 ave 9421 max 7969 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs:    149356 ave 195930 max 106343 min
Histogram: 1 1 0 0 0 0 0 1 0 1

Total # of neighbors = 597424
Ave neighs/atom = 149.356
Neighbor list builds = 24
Dangerous builds = 0
balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
  rebalancing time: 0.000288963 seconds
  iteration count = 5
  time weight factor: 1
  initial/final max load/proc = 1.03814 0.978524
  initial/final imbalance factor = 1.17108 1.10383
  x cuts: 0 0.301758 0.448242 0.60144 1
  y cuts: 0 1
  z cuts: 0 1
run 		250
Per MPI rank memory allocation (min/avg/max) = 3.804 | 3.927 | 4.209 Mbytes
Step Temp E_pair E_mol TotEng Press 
     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015 
     550   0.53879347   -6.2554274            0   -5.4474393   -1.9756834 
     600   0.54275982   -6.2616799            0   -5.4477437   -1.9939993 
     650   0.54526651    -6.265098            0   -5.4474027   -2.0303672 
     700   0.54369381    -6.263201            0   -5.4478642   -1.9921967 
     750   0.54452777   -6.2640839            0   -5.4474964   -1.9658675 
Loop time of 1.14445 on 4 procs for 250 steps with 4000 atoms

Performance: 94368.537 tau/day, 218.446 timesteps/s
98.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.52287    | 0.67351    | 0.79602    |  13.2 | 58.85
Neigh   | 0.14306    | 0.21848    | 0.31638    |  16.2 | 19.09
Comm    | 0.19457    | 0.24404    | 0.29562    |   7.2 | 21.32
Output  | 0.00016236 | 0.00029993 | 0.00065851 |   0.0 |  0.03
Modify  | 0.0024104  | 0.0038835  | 0.0057485  |   2.3 |  0.34
Other   |            | 0.004232   |            |       |  0.37

Nlocal:    1000 ave 1522 max 593 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost:    8754 ave 9866 max 8002 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs:    149124 ave 182694 max 120516 min
Histogram: 1 0 1 0 0 0 1 0 0 1

Total # of neighbors = 596497
Ave neighs/atom = 149.124
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:03
